8-[(4-fluorophenyl)methyl]-3-(1H-indol-5-ylmethyl)-3,8-diazaspiro[5.6]dodec-10-en-7-one

C26H28FN3O — CID 110094995

IUPAC8-[(4-fluorophenyl)methyl]-3-(1H-indol-5-ylmethyl)-3,8-diazaspiro[5.6]dodec-10-en-7-one
SMILESO=C1N(Cc2ccc(F)cc2)CC=CCC12CCN(Cc1ccc3[nH]ccc3c1)CC2
InChIInChI=1S/C26H28FN3O/c27-23-6-3-20(4-7-23)19-30-14-2-1-10-26(25(30)31)11-15-29(16-12-26)18-21-5-8-24-22(17-21)9-13-28-24/h1-9,13,17,28H,10-12,14-16,18-19H2
InChIKeyHZRSJBUWBJLRAT-UHFFFAOYSA-N
MW417.53 g/mol
LogP4.88
Rot. Bonds4

About 8-[(4-fluorophenyl)methyl]-3-(1H-indol-5-ylmethyl)-3,8-diazaspiro[5.6]dodec-10-en-7-one

8-[(4-fluorophenyl)methyl]-3-(1H-indol-5-ylmethyl)-3,8-diazaspiro[5.6]dodec-10-en-7-one (PubChem CID 110094995) has the molecular formula C26H28FN3O and a molecular weight of 417.53 g/mol. Its IUPAC name is 8-[(4-fluorophenyl)methyl]-3-(1H-indol-5-ylmethyl)-3,8-diazaspiro[5.6]dodec-10-en-7-one.

Molecular Properties

Compound Name8-[(4-fluorophenyl)methyl]-3-(1H-indol-5-ylmethyl)-3,8-diazaspiro[5.6]dodec-10-en-7-one
PubChem CID110094995
Molecular FormulaC26H28FN3O
Molecular Weight417.53 g/mol
Exact Mass417.22
IUPAC Name8-[(4-fluorophenyl)methyl]-3-(1H-indol-5-ylmethyl)-3,8-diazaspiro[5.6]dodec-10-en-7-one
SMILESO=C1N(Cc2ccc(F)cc2)CC=CCC12CCN(Cc1ccc3[nH]ccc3c1)CC2
InChIInChI=1S/C26H28FN3O/c27-23-6-3-20(4-7-23)19-30-14-2-1-10-26(25(30)31)11-15-29(16-12-26)18-21-5-8-24-22(17-21)9-13-28-24/h1-9,13,17,28H,10-12,14-16,18-19H2
InChIKeyHZRSJBUWBJLRAT-UHFFFAOYSA-N
XLogP4.88
TPSA39.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

5-[[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]-1H-indole
CID 56895741
3-[[3-(4-fluorophenyl)phenyl]methyl]-8-(2-methoxyethyl)-3,8-diazaspiro[5.6]dodec-10-en-7-one
CID 129361127
3-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methyl]-8-(2-methoxyethyl)-3,8-diazaspiro[5.6]dodec-10-en-7-one
CID 110093485
5-[(4-methylpiperidin-1-yl)methyl]-1H-indole
CID 90949338
4-chloro-1-(1H-indol-5-ylmethyl)pyrrolidin-2-one
CID 168688717
2-(1H-indol-5-ylmethyl)-1,3,2-dioxazolidine-4,5-dione
CID 140663994
3,8-bis(2-phenylethyl)-3,8-diazaspiro[5.6]dodec-10-en-7-one
CID 110093446
2-[(4-fluorophenyl)methyl]-7-[(3-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
CID 45223915
(3R)-N-[(3,5-difluorophenyl)methyl]-3-hydroxy-1-(1H-indol-5-yl)-2-oxopyrrolidine-3-carboxamide
CID 155461948
4,4-difluoro-1-[(4-fluorophenyl)methyl]piperidine
CID 58243431
2-[8-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]acetonitrile
CID 94753367
5-fluoro-1H-indole;molecular fluorine
CID 123133815

Frequently Asked Questions

What is the IUPAC name of 8-[(4-fluorophenyl)methyl]-3-(1H-indol-5-ylmethyl)-3,8-diazaspiro[5.6]dodec-10-en-7-one?
The IUPAC name of 8-[(4-fluorophenyl)methyl]-3-(1H-indol-5-ylmethyl)-3,8-diazaspiro[5.6]dodec-10-en-7-one (CID 110094995) is 8-[(4-fluorophenyl)methyl]-3-(1H-indol-5-ylmethyl)-3,8-diazaspiro[5.6]dodec-10-en-7-one.
What is the SMILES notation for 8-[(4-fluorophenyl)methyl]-3-(1H-indol-5-ylmethyl)-3,8-diazaspiro[5.6]dodec-10-en-7-one?
The canonical SMILES for 8-[(4-fluorophenyl)methyl]-3-(1H-indol-5-ylmethyl)-3,8-diazaspiro[5.6]dodec-10-en-7-one is O=C1N(Cc2ccc(F)cc2)CC=CCC12CCN(Cc1ccc3[nH]ccc3c1)CC2.
What is the InChIKey of 8-[(4-fluorophenyl)methyl]-3-(1H-indol-5-ylmethyl)-3,8-diazaspiro[5.6]dodec-10-en-7-one?
The InChIKey is HZRSJBUWBJLRAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN3O/c27-23-6-3-20(4-7-23)19-30-14-2-1-10-26(25(30)31)11-15-29(16-12-26)18-21-5-8-24-22(17-21)9-13-28-24/h1-9,13,17,28H,10-12,14-16,18-19H2.
What are the key properties of 8-[(4-fluorophenyl)methyl]-3-(1H-indol-5-ylmethyl)-3,8-diazaspiro[5.6]dodec-10-en-7-one?
8-[(4-fluorophenyl)methyl]-3-(1H-indol-5-ylmethyl)-3,8-diazaspiro[5.6]dodec-10-en-7-one has a molecular weight of 417.53 g/mol, XLogP of 4.88, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(4-fluorophenyl)methyl]-3-(1H-indol-5-ylmethyl)-3,8-diazaspiro[5.6]dodec-10-en-7-one is sourced from PubChem (CID 110094995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).